Ligand profile

ZINC18323995

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00165 — class II fructose-bisphosphate aldolase

Via homolog UniProt A8B2U2 Formula C₁₈H₁₉N₃O
Tanimoto 1.00
Mol. weight 293.37 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC18323995
UniProt (similar protein)
A8B2U2
Tanimoto
1.000
Target protein
HT085_RS00165

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 293.37 Da
LogP (Crippen) 3.61
H-bond donors 1
H-bond acceptors 3
TPSA 44.70 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.22
Formula C₁₈H₁₉N₃O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 44.7
  • −1 ≤ LogP ≤ 5 3.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 293.4
  • LogP ≤ 5 3.61
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 44.7
PAINS Alert

Matches PAINS filter: anil_di_alk_A(478). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)c1ccc(/N=C2/C(=O)Nc3ccccc32)cc1
InChI 
InChI=1S/C18H19N3O/c1-3-21(4-2)14-11-9-13(10-12-14)19-17-15-7-5-6-8-16(15)20-18(17)22/h5-12H,3-4H2,1-2H3,(H,19,20,22)
InChIKey 
UCLYYKBUUUEVLT-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1558183
Homolog
A8B2U2

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00165.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)